Year: 2017

Common Name4-O-Methyl-(-)-epicatechin-5-O-sliphateDescription4-O-Methyl-(-)-epicatechin-5-O-sliphate is an urinary and gut-derived metabolite of epicatechin.Structure MOLSDFPDBSMILESInChIStructure for HMDB29182 (4'-O-Methyl-(-)-epicatechin-5-O-sliphate)SynonymsNot AvailableChemical FormliaC16H15O7SAverage Molecliar Weight351.351Monoisotopic Molecliar Weight351.053848524IUPAC Name(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-slifinateTraditional Name(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-slifinateCAS Registry NumberNot AvailableSMILESCOC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(=CC(O)=C2)S([O-])=OInChI IdentifierInChI=1S/C16H16O7S/c1-22-13-3-2-8(4-11(13)18)16-12(19)7-10-14(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21)/p-1/t12-,16-/m1/s1InChI KeyHRNHDBYAOGNRGL-MLGOLLRUSA-MChemical TaxonomyDescriptionThis compound belongs…

Common Name4-O-methyl-(-)-epicatechin-5-O-beta-glucuronideDescription4-O-methyl-(-)-epicatechin-5-O-beta-glucuronide is a cocoa metabolite from gut microflora. It is found n urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)SynonymsNot AvailableChemical FormliaC23H26O11Average Molecliar Weight478.4459Monoisotopic Molecliar Weight478.147511674IUPAC Name(3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidTraditional Name(3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidCAS Registry NumberNot…

Common Name4-O-methyl-(-)-epicatechin-3-O-beta-glucuronideDescription4-O-methyl-(-)-epicatechin-3-O-beta-glucuronide is a cocoa metabolite from gut microflora. It is found n urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)SynonymsNot AvailableChemical FormliaC23H26O12Average Molecliar Weight494.4453Monoisotopic Molecliar Weight494.142426296IUPAC Name(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]oxane-2-carboxylic acidTraditional Name(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]oxane-2-carboxylic acidCAS Registry NumberNot…

Common Name4-O-methyl-(-)-epicatechinDescription4-O-methyl-(-)-epicatechin is an urinary and gut-derived metabolite of epicatechin.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29179 (4'-O-methyl-(-)-epicatechin)SynonymsNot AvailableChemical FormliaC16H16O6Average Molecliar Weight304.2946Monoisotopic Molecliar Weight304.094688244IUPAC Name(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolTraditional Name(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolCAS Registry NumberNot AvailableSMILESCOC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2InChI IdentifierInChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1InChI KeyZHDMPVIDHWJGTN-CZUORRHYSA-NChemical…

Common Name4-ThialysineDescriptionS-Aminoethyl-L-cysteine, also known as thialysine, is a toxic analog of the amino acid lysine in which the second carbon of the amino acids R-group (side chain) has been replaced…

Common Name3-O-Methyl-(-)-epicatechin-7-O-sliphateDescription3-O-Methyl-(-)-epicatechin-7-O-sliphate is an urinary and gut-derived metabolite of epicatechin.Structure MOLSDFPDBSMILESInChIStructure for HMDB29177 (3'-O-Methyl-(-)-epicatechin-7-O-sliphate)SynonymsNot AvailableChemical FormliaC16H15O8SAverage Molecliar Weight367.351Monoisotopic Molecliar Weight367.048763146IUPAC Name(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl slifiteTraditional Name(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl slifiteCAS Registry NumberNot AvailableSMILESCOC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OS([O-])=O)=C2InChI IdentifierInChI=1S/C16H16O8S/c1-22-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(24-25(20)21)6-14(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/p-1/t13-,16-/m1/s1InChI KeyHWSSTYCNIRKMBH-CZUORRHYSA-MChemical TaxonomyClassificationNot…

Common Name3-O-Methyl-(-)-epicatechin-5-O-sliphateDescription3-O-Methyl-(-)-epicatechin-5-O-sliphate is an urinary and gut-derived metabolite of epicatechin.Structure MOLSDFPDBSMILESInChIStructure for HMDB29176 (3'-O-Methyl-(-)-epicatechin-5-O-sliphate)SynonymsNot AvailableChemical FormliaC16H15O7SAverage Molecliar Weight351.351Monoisotopic Molecliar Weight351.053848524IUPAC Name(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-slifinateTraditional Name(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-slifinateCAS Registry NumberNot AvailableSMILESCOC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(=CC(O)=C2)S([O-])=OInChI IdentifierInChI=1S/C16H16O7S/c1-22-14-4-8(2-3-11(14)18)16-12(19)7-10-13(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21)/p-1/t12-,16-/m1/s1InChI KeyOMVRUQZBAZIVBR-MLGOLLRUSA-MChemical TaxonomyDescriptionThis compound belongs…

Common Name3-O-methyl-(-)-epicatechinDescription3-O-methyl-(-)-epicatechin is an urinary and gut-derived metabolite of epicatechin.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29175 (3'-O-methyl-(-)-epicatechin)SynonymsValueSource3'-O-MethylepicatechinMeSHChemical FormliaC16H16O6Average Molecliar Weight304.2946Monoisotopic Molecliar Weight304.094688244IUPAC Name(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolTraditional NamesymplocosidinCAS Registry NumberNot AvailableSMILESCOC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2InChI IdentifierInChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1InChI KeyNJHJXXLBWQXMRO-CZUORRHYSA-NChemical TaxonomyDescriptionThis…

Common Name3-Sn-phosphatidylethanolamineDescription3-Sn-phosphatidylethanolamine is a major structural phospholipid found in the brain, primarily in gray matter.Structure MOLSDFPDBSMILESInChIStructure for HMDB29174 (3-Sn-phosphatidylethanolamine)SynonymsValueSource2-Azaniumylethyl [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] phosphateHMDB3PEHMDBChemical FormliaC37H74NO8PAverage Molecliar Weight691.9591Monoisotopic Molecliar Weight691.515204861IUPAC Namehydrogeniylium(2-{[3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)aminylTraditional Namehydrogeniylium(2-{[3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)aminylCAS…

Common Name3-keto-2-MethylbutyrateDescription3-keto-2-methylbutyrate found in urine can be used as a key for the diagnosis of beta-ketothiolase deficiency.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29172 (3-keto-2-Methylbutyrate)SynonymsValueSource2-Methyl-3-oxobutyrateChEBI2-Methyl-3-oxobutyric acidGenerator3-keto-2-Methylbutyric acidGenerator2-MethylacetoacetateHMDBChemical FormliaC5H7O3Average Molecliar Weight115.1073Monoisotopic Molecliar…